2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone

C24H30ClFN2O3 — CID 22264958

IUPAC2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone
SMILESCCCC(O)C1CN(C(=O)COc2ccc(Cl)cc2)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C24H30ClFN2O3/c1-3-4-23(29)22-15-28(24(30)16-31-21-11-7-19(25)8-12-21)17(2)13-27(22)14-18-5-9-20(26)10-6-18/h5-12,17,22-23,29H,3-4,13-16H2,1-2H3
InChIKeyBAHDGHBEUNQLHV-UHFFFAOYSA-N
MW448.97 g/mol
LogP4.12
Rot. Bonds8

About 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone (PubChem CID 22264958) has the molecular formula C24H30ClFN2O3 and a molecular weight of 448.97 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone
PubChem CID22264958
Molecular FormulaC24H30ClFN2O3
Molecular Weight448.97 g/mol
Exact Mass448.19
IUPAC Name2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone
SMILESCCCC(O)C1CN(C(=O)COc2ccc(Cl)cc2)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C24H30ClFN2O3/c1-3-4-23(29)22-15-28(24(30)16-31-21-11-7-19(25)8-12-21)17(2)13-27(22)14-18-5-9-20(26)10-6-18/h5-12,17,22-23,29H,3-4,13-16H2,1-2H3
InChIKeyBAHDGHBEUNQLHV-UHFFFAOYSA-N
XLogP4.12
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone
CID 22264908
2-[4-(4-chlorobenzoyl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264771
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-heptoxyphenoxy)ethanone
CID 69295616
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886
2-(3,5-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264363
2-(4-acetylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297277
2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 141144831
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]ethanone
CID 22263662
2-(4-chloro-3-methylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297503
2-(4-chloro-3-methylphenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54217250
2-(3,4-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297019
2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69299224

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone (CID 22264958) is 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone is CCCC(O)C1CN(C(=O)COc2ccc(Cl)cc2)C(C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone?
The InChIKey is BAHDGHBEUNQLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN2O3/c1-3-4-23(29)22-15-28(24(30)16-31-21-11-7-19(25)8-12-21)17(2)13-27(22)14-18-5-9-20(26)10-6-18/h5-12,17,22-23,29H,3-4,13-16H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone has a molecular weight of 448.97 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 22264958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).